25
   Energy =    -530.6708713      kJ/mol
O   -2.8325730   4.7070367  -0.7310956
H   -2.3378976   4.2672707  -0.0398985
H   -2.4259464   5.5702239  -0.8046759
O   -1.7288595   2.7212142   1.0972693
H   -1.0125863   2.5940943   1.7190767
H   -2.5157994   2.4804995   1.5857703
O   -5.9240553   1.5475616  -1.7478172
H   -6.4777666   1.7083700  -2.5116206
H   -5.9009593   2.3863944  -1.2877332
O   -4.0406460  -0.4956047   1.0061175
H   -4.2808436   0.2727679   1.5235727
H   -4.4881200  -1.2238267   1.4365950
O   -1.9301666   1.5297554  -1.5467850
H   -1.7546887   1.9241960  -0.6926917
H   -1.8926291   2.2624015  -2.1613352
O   -5.5025117   3.8436133  -0.0600943
H   -6.1078162   4.5759480   0.0545513
H   -4.6776064   4.2530532  -0.3203660
O   -4.4466944   2.1335115   2.1011369
H   -4.7950180   2.3750653   2.9591425
H   -4.9043974   2.7068837   1.4866423
O   -3.9558191   0.1353421  -1.3741484
H   -4.7486888   0.6530733  -1.6097279
H   -3.1409940   0.6567243  -1.5022358
H   -4.0159066  -0.2105893  -0.4637053
25
   Energy =    -530.4599855      kJ/mol
O    1.4911638   2.2263634   4.4424970
H    0.8523812   2.1776491   5.1534366
H    1.5990570   1.3200327   4.1547906
O    4.8587492   1.0896120   2.6428196
H    5.6677493   0.8940408   3.1151775
H    4.6120596   1.9645010   2.9420931
O    3.7080992   3.6736061   3.4375009
H    4.0708080   4.3193073   4.0436062
H    2.9652360   3.2948959   3.9071647
O    2.2878058  -0.3055525   3.1107112
H    3.1849362   0.0012237   2.9807242
H    2.3857143  -1.1872897   3.4696050
O    4.3887315   0.8694437  -0.1866527
H    5.1606004   0.9400365  -0.7479782
H    4.7344089   0.9240384   0.7040649
O    0.6637775   0.6941117   0.9559335
H    0.0065233   0.0759488   0.6369620
H    1.1043942   0.2295704   1.6672067
O    2.5780073   4.1939399   0.8261992
H    2.0000805   4.9567313   0.8273150
H    2.9131466   4.1459273   1.7213124
O    2.2421553   2.0648115  -0.3369455
H    3.1097151   1.6192290  -0.3682790
H    1.5735463   1.5083018   0.1051459
H    2.3090843   2.9417789   0.0857060
25
   Energy =    -530.1108457      kJ/mol
O    0.6996296  -3.7765407  -1.7962980
H    0.2932783  -4.6370825  -1.8972820
H    1.6040108  -3.9663233  -1.5474438
O    0.4478553   0.5406517  -2.1230454
H    0.1997619  -0.0532605  -1.4148299
H   -0.1010155   1.3134205  -1.9910590
O    3.0728136  -2.0061033  -3.5830179
H    3.2701714  -2.5917785  -2.8523431
H    2.3437484  -2.4275018  -4.0377029
O    4.1015701   0.5455089  -0.7338119
H    5.0144021   0.7511029  -0.5330130
H    3.8504226  -0.0998633  -0.0733038
O    0.1328269  -1.5158928  -0.1030041
H   -0.6473486  -1.6417728   0.4367474
H    0.1834062  -2.3069413  -0.6392273
O    2.9203693  -1.5498405   0.8686729
H    2.9763546  -1.6453248   1.8192515
H    1.9820853  -1.4963872   0.6880706
O    3.5483615  -3.5706150  -1.1833139
H    4.2847414  -4.1498308  -0.9881091
H    3.4960818  -2.9863495  -0.4271711
O    2.7949200   0.3151058  -2.7994757
H    3.3817633   0.4564802  -2.0327855
H    2.9055197  -0.5807473  -3.1701516
H    1.8630133   0.4912016  -2.5698547
25
   Energy =    -529.9637117      kJ/mol
O   -0.1275001  -3.7243141  -3.4432821
H    0.7617093  -4.0759236  -3.4823799
H   -0.0208053  -2.7854483  -3.5949348
O   -4.4455606  -0.5295033  -1.0291295
H   -4.8149756   0.2211895  -0.5645391
H   -5.0552951  -1.2452785  -0.8509697
O   -3.5308372  -0.9112645  -3.7849430
H   -4.0063300  -0.4238669  -4.4574022
H   -3.9065419  -0.6081784  -2.9586041
O   -0.6136590  -0.8602847  -3.3726570
H   -1.5173768  -0.7831467  -3.6779358
H   -0.1576137  -0.1277098  -3.7864299
O   -1.6838408  -1.4551593  -0.6216381
H   -2.5546885  -1.0585825  -0.6358643
H   -1.2023356  -1.0008326  -1.3127179
O   -6.1301787  -2.9464374  -0.8581222
H   -6.1097755  -3.4745069  -0.0602640
H   -7.0516983  -2.9376434  -1.1161444
O   -4.0526141  -3.7081904  -2.8187131
H   -4.8004660  -3.5754841  -2.2365122
H   -4.0039156  -2.9029573  -3.3335717
O   -1.8492719  -3.7167577  -1.6689805
H   -2.7248492  -3.7999547  -2.0916250
H   -1.1299628  -3.8223478  -2.3198497
H   -1.7681159  -2.8735786  -1.1845753
25
   Energy =    -529.2131357      kJ/mol
O    0.2380165   1.4996804  -2.3557943
H   -0.3876109   1.7311452  -3.0419908
H    0.8474475   0.8964608  -2.7807309
O   -2.0932928   5.3378969  -3.9825294
H   -1.2350875   5.7592762  -4.0246550
H   -2.6243161   5.8112192  -4.6227103
O   -2.3233856   0.3895931   0.7442957
H   -2.8893483   0.7396462   0.0565455
H   -2.5411946  -0.5414860   0.7830533
O   -0.7874865   4.1311979   0.4039244
H   -1.5362766   4.5380162  -0.0315792
H   -0.7340893   4.5728645   1.2512323
O   -3.0043895   5.0800911  -1.1652080
H   -3.7399471   5.6539105  -0.9518130
H   -2.7797164   5.3042256  -2.0680574
O   -1.8470449   2.3787431  -4.1273018
H   -1.9270431   3.3268273  -4.2301993
H   -2.1836136   2.0194104  -4.9479435
O   -3.0009365   2.1157610  -1.3960274
H   -2.7595773   2.0635092  -2.3206175
H   -3.1795401   3.0440780  -1.2470998
O   -0.3498663   1.7332476   0.0239876
H   -0.5332224   2.6725190   0.2146059
H   -1.0978040   1.1652034   0.2887527
H   -0.1188601   1.6005444  -0.9147412
25
   Energy =    -529.1498638      kJ/mol
O   -3.2850010   2.5986159  -1.0658279
H   -2.8771578   1.8080314  -1.4186611
H   -3.6246720   2.3322507  -0.2117059
O   -1.5103068  -0.0314967   1.2622482
H   -2.2366898   0.5339323   1.5239905
H   -1.6902023  -0.8672556   1.6923599
O    0.6740824   1.8459732   1.8331534
H    0.0714296   1.1076085   1.7466759
H    1.3847373   1.5124016   2.3804658
O   -1.3434374   0.4143095  -1.6485422
H   -1.3593938  -0.3453548  -2.2303556
H   -1.3825129   0.0423341  -0.7676570
O   -1.2043065   4.0124739   2.0400010
H   -0.4896150   3.3925012   2.1838802
H   -0.9657745   4.7784185   2.5618081
O   -3.4888972   2.0517250   1.8485518
H   -2.9456581   2.7903169   2.1228229
H   -4.2613565   2.1003968   2.4113917
O    0.6700688   2.5349607  -1.1053726
H    0.9931807   2.2490495  -0.2511450
H    0.2283163   1.7655928  -1.4642305
O   -1.2803912   3.9589399  -0.4760506
H   -1.2533639   4.1178989   0.4863356
H   -0.4891786   3.4739426  -0.7776230
H   -2.0997664   3.4973064  -0.7362510
25
   Energy =    -528.3384108      kJ/mol
O   -0.5044798   4.1009850  -0.3214721
H   -0.3423632   4.8702620  -0.8671665
H   -0.6525059   3.3910982  -0.9459722
O   -3.2511017   1.0042694  -0.3738893
H   -3.7740972   0.2851404  -0.7276980
H   -2.6344621   1.2189169  -1.0735558
O   -0.8665272   1.0995427   1.4594812
H   -0.1792920   0.7882565   0.8707029
H   -1.6826496   0.9059852   0.9986873
O    1.1310826   0.2819640  -0.5975197
H    1.9833905   0.6914368  -0.4500254
H    1.3248426  -0.6515585  -0.6802478
O   -3.8328328   3.0140947   1.5613362
H   -4.7205121   3.3708915   1.5374045
H   -3.8220317   2.3519353   0.8704821
O   -0.9298923   1.7642298  -2.0310456
H   -0.8620911   1.7319881  -2.9850974
H   -0.2057892   1.2208012  -1.7208664
O   -0.3017560   2.9090049   3.5540088
H   -0.3832798   2.0700966   3.1007560
H   -0.5045176   2.7084850   4.4675353
O   -1.6607609   4.1305443   1.8566577
H   -1.1803124   4.1491176   1.0075347
H   -2.5463780   3.7338214   1.7542907
H   -1.1444623   3.6720720   2.5461681
25
   Energy =    -528.2005739      kJ/mol
O   -4.1319733   1.1248857   3.1784286
H   -4.5638547   1.5247971   2.4238422
H   -4.6234482   1.4464263   3.9340180
O   -3.9176697  -3.0505935  -0.4777319
H   -3.9318171  -2.0937488  -0.4876982
H   -4.4524252  -3.3059802  -1.2291741
O   -3.6078378  -0.2626460   0.1393415
H   -4.0441217   0.5883771   0.1749408
H   -2.6771180  -0.0587043   0.2288939
O   -5.1455282   2.1913093   0.6737812
H   -4.8813959   3.0622573   0.3779180
H   -6.0606073   2.1140599   0.4044970
O   -4.2530210  -2.8789364   2.3962222
H   -4.2310561  -3.7376648   2.8180685
H   -4.2176480  -3.0712050   1.4594016
O   -1.0977515  -3.2155666   0.3020462
H   -0.5702182  -3.8879308  -0.1286350
H   -1.9679157  -3.3092500  -0.0851087
O   -0.9595418  -0.6467334   1.4175080
H   -0.0791592  -0.3521096   1.6498323
H   -0.8265406  -1.5041960   1.0138746
O   -2.8388934  -0.9662745   3.0350278
H   -2.0831129  -0.8507312   2.4287018
H   -3.3806950  -0.1562252   3.0845923
H   -3.3791584  -1.7393811   2.7848167
25
   Energy =    -528.0932081      kJ/mol
O    0.7388122  -0.5672733   2.2378288
H    0.4030248  -0.7938199   3.1048783
H    1.4438122  -1.1954623   2.0822497
O   -1.6726216  -0.2353885   0.5797866
H   -0.8600175  -0.4231927   1.0491005
H   -1.5385595  -0.6096745  -0.2907240
O   -3.9657617   0.9810021   1.7199810
H   -4.7930898   0.5428967   1.5213779
H   -3.3074380   0.4787040   1.2402335
O   -2.2876271   1.2255627   4.1165017
H   -2.9431203   0.9473449   3.4771466
H   -1.8134102   0.4242764   4.3376574
O    0.9206766   2.3118483   2.0456964
H    0.9846082   1.3573272   2.0201353
H    1.4006748   2.6049689   1.2714011
O   -2.8463650   3.5990986   1.1154151
H   -3.4402554   4.3433454   1.0192798
H   -3.4232995   2.8373323   1.1674727
O   -0.5858028  -1.0601774   4.8152673
H   -0.1264586  -0.8304704   5.6227874
H   -0.9667348  -1.9200060   4.9925715
O   -1.2299342   3.1157635   2.9270577
H   -1.8498208   3.4075368   2.2322235
H   -1.6096663   2.3916406   3.4596318
H   -0.3668641   2.8625885   2.5486427
25
   Energy =    -527.9589201      kJ/mol
O   -5.1207032   2.2825612  -0.0536584
H   -5.7459584   1.5601840  -0.1091416
H   -5.6247297   3.0079814   0.3145454
O    0.7693830   0.9001776   0.2316316
H    0.4074774   1.7731608   0.0807144
H    1.6156114   1.0604419   0.6488413
O   -2.9984724   2.4607843  -2.0456835
H   -3.7876833   2.5070374  -1.5063710
H   -3.2471166   2.8776043  -2.8704795
O   -0.7889097   3.2458794  -0.2491352
H   -0.5782208   4.1793895  -0.2536425
H   -1.4134599   3.1377319  -0.9661376
O   -2.4124741  -0.3828807  -1.6502718
H   -2.5808678   0.5340808  -1.8663196
H   -2.3917038  -0.8286142  -2.4968777
O   -2.6132405   1.4838795   1.3492494
H   -3.4642174   1.7299731   0.9871340
H   -2.0085657   2.1433659   1.0096948
O   -2.1530740  -1.1224635   2.3231819
H   -1.8848937  -1.2901500   3.2264049
H   -2.4288025  -0.2060457   2.3213052
O   -0.8684336  -0.9251735   0.1987902
H   -1.3453655  -1.0222517   1.0445427
H   -1.4846807  -0.7533596  -0.5380307
H   -0.1825436  -0.2334549   0.2559393
25
   Energy =    -527.2437975      kJ/mol
O   -0.3720308  -2.5582553   2.5569403
H    0.3638716  -3.1574596   2.4334370
H   -0.8770364  -2.6288596   1.7471035
O   -2.2130849  -2.3674267   0.3007591
H   -1.9696937  -1.8419583  -0.4611431
H   -2.7285175  -3.0884573  -0.0602054
O   -3.4472282  -0.8342016   2.5524072
H   -3.3097932  -1.4649877   3.2588573
H   -3.1384362  -1.2839675   1.7661442
O   -2.3046842  -0.1227718   6.0437176
H   -2.9374949  -0.0453844   6.7574494
H   -2.3859447  -1.0295321   5.7487027
O   -0.1953455   0.3622128   2.7666275
H    0.7276478   0.6125828   2.8019751
H   -0.1827011  -0.5934935   2.7184939
O   -4.0557769   1.8788729   3.0452067
H   -4.1379649   1.0019523   2.6708984
H   -4.3606201   2.4646132   2.3525090
O   -2.4031592  -2.6497881   4.7004028
H   -1.6484177  -2.7816390   4.1269641
H   -2.6138620  -3.5253212   5.0242814
O   -1.8975033   1.4470354   4.1945533
H   -2.0940920   0.8710810   4.9573213
H   -1.2161162   1.0520996   3.6184258
H   -2.7069165   1.6589663   3.6924367
25
   Energy =    -527.1350558      kJ/mol
O   -2.3197848   1.8661892   1.7080194
H   -1.8218678   1.3967227   1.0390417
H   -3.0585551   1.2905866   1.9048729
O    1.7022705   2.4988427   0.3252716
H    2.3689805   2.0389716   0.8350437
H    1.0836140   1.8154870   0.0680942
O    1.1672564   4.5505934  -1.7197835
H    1.7563798   3.9363878  -1.2821348
H    1.7490003   5.1950983  -2.1223239
O   -0.5020081   3.3199169   3.4449655
H   -1.2256635   2.7689976   3.1472041
H   -0.8304917   3.7373860   4.2409990
O   -1.9535390   4.3325689   0.0187467
H   -2.4210559   3.6344760   0.4769449
H   -1.8414099   4.0012751  -0.8720522
O   -1.1464707   3.0202778  -2.4825039
H   -0.3566948   3.5602825  -2.4601389
H   -1.4720619   3.1089100  -3.3780406
O   -0.5958476   0.9518420  -0.5252720
H   -0.8197108   1.5179106  -1.2637182
H   -0.6124098   0.0665476  -0.8883571
O    0.2009775   4.2818088   1.2723393
H    0.8422599   3.6552602   0.8871390
H   -0.5874528   4.3757031   0.7051117
H   -0.0445871   4.0240391   2.1808758
25
   Energy =    -527.0351480      kJ/mol
O   -1.2772998  -1.8701669   0.1936361
H   -1.3736656  -2.0495630  -0.7414478
H   -0.3884005  -1.5266338   0.2813532
O    0.6072242  -2.2387069   4.5981163
H    0.5043239  -1.3193326   4.3531395
H    1.2695441  -2.5748082   3.9946103
O   -0.2915624   0.2738625   3.3260612
H   -1.1835045  -0.0334264   3.1652384
H   -0.4032589   1.1430571   3.7106075
O   -2.6779355  -1.4489413   2.5649980
H   -3.6293811  -1.3702500   2.4985887
H   -2.3812533  -1.5398552   1.6596993
O    1.3052776  -0.7900500   1.1069370
H    0.8659174  -0.2920524   1.7960033
H    1.8597707  -0.1481608   0.6638041
O   -0.5490730  -4.8914922   2.0137837
H   -0.4859041  -5.8456401   2.0520299
H    0.3569845  -4.5944523   1.9320635
O    1.9443006  -3.4143649   2.1914725
H    1.8689377  -2.5879823   1.7147509
H    2.8509005  -3.6883721   2.0541850
O   -1.4505040  -3.3166614   3.6917250
H   -0.6791741  -2.8966250   4.1169370
H   -2.0190209  -2.6544625   3.2553001
H   -1.1749944  -4.0140676   3.0673015
25
   Energy =    -526.8134333      kJ/mol
O    2.4155314   0.3402674  -0.9012825
H    3.1281675   0.9557563  -1.0720880
H    2.5098450  -0.3294082  -1.5784020
O    4.4002406   2.5204676  -0.1669841
H    4.0999209   2.2225190   0.6914365
H    5.3551472   2.5018142  -0.1065142
O    2.8863232   0.9264655   1.9672074
H    2.7158427   0.4560714   1.1514151
H    3.3081321   0.2800032   2.5329062
O    0.4319448   5.0114705   1.8470971
H    0.3291893   4.1770164   2.3042393
H   -0.1480730   5.6131437   2.3133803
O    0.0129131   1.9305213  -0.3763304
H   -0.0528942   1.8207432   0.5720732
H    0.7282586   1.3501090  -0.6356635
O    0.3118783   2.2159786   2.5736362
H    1.1702432   1.7928614   2.5678976
H   -0.1623370   1.7862577   3.2851915
O    2.7930048   4.5784006  -1.3623318
H    3.4444524   3.9937468  -0.9754892
H    3.2937219   5.3457365  -1.6386093
O    0.4955807   4.3584834  -0.5375023
H    0.4031763   4.7223146   0.3632052
H    1.3878185   4.5232495  -0.8965977
H    0.2740223   3.4084485  -0.5605511
25
   Energy =    -526.6913703      kJ/mol
O    0.1379044   1.1484362  -2.5304728
H    0.3258768   0.2483600  -2.7957659
H   -0.5104329   1.4546274  -3.1643158
O   -0.5730220   5.1533023  -3.5270933
H   -0.8524023   5.9938398  -3.8894392
H    0.3727283   5.1324114  -3.6719075
O   -2.2029733   0.8507092   0.8680230
H   -2.8126224   0.9559857   0.1378887
H   -2.3084217  -0.0611508   1.1386580
O   -1.0564581   4.4421722  -0.7076118
H   -1.9874940   4.5862414  -0.5394823
H   -0.9218982   4.7612351  -1.5997686
O   -3.9216279   4.5205676  -0.1684523
H   -4.5957470   5.1457071  -0.4341877
H   -4.0919342   4.3649060   0.7603192
O   -1.8708323   2.5613225  -4.0274340
H   -1.4975220   3.4424901  -4.0215784
H   -2.2416463   2.4640111  -4.9042913
O   -3.2891389   1.9592553  -1.5103585
H   -3.6268468   2.7946381  -1.1879610
H   -2.9447231   2.1597734  -2.3804283
O   -0.3842028   2.0916769  -0.3097589
H   -0.1576411   1.6666657  -1.1584172
H   -0.6600409   3.0185782  -0.4399623
H   -1.0646585   1.5834532   0.1707350
25
   Energy =    -526.2977492      kJ/mol
O    1.1003895  -1.2243487  -3.9536949
H    1.9492999  -0.9311492  -4.2842040
H    1.0000976  -0.7720954  -3.1162824
O   -0.0242823   0.2962452  -1.6770692
H    0.2720362   0.9600845  -1.0546835
H   -0.5261712   0.7856512  -2.3285603
O   -2.0137517  -1.8551821  -1.2168051
H   -2.7201832  -1.4527546  -1.7216396
H   -1.3157293  -1.2004947  -1.2174586
O    0.2861908  -3.9810224  -3.7159646
H    1.0199959  -4.5951086  -3.7326833
H    0.6905873  -3.1212517  -3.8304592
O   -3.6451282  -3.7908485  -4.0466057
H   -4.4486541  -4.2967373  -4.1660787
H   -3.9439036  -2.8877274  -3.9419310
O   -1.4927816   0.3788894  -4.3567132
H   -1.5077838   0.9629311  -5.1146852
H   -0.7521269  -0.2050708  -4.5188006
O   -3.8725465  -0.9866783  -3.3503114
H   -3.1968954  -0.4764745  -3.7964491
H   -4.6329654  -0.4062228  -3.3241231
O   -1.7940612  -4.0050132  -2.4221979
H   -1.8320643  -3.1983159  -1.8744928
H   -2.5482970  -4.0501454  -3.0396743
H   -0.9435891  -4.0721792  -2.8958768
25
   Energy =    -526.2340406      kJ/mol
O    5.5169975   1.9668891  -3.5430561
H    6.3488517   1.9614926  -4.0161740
H    4.8536793   1.8525682  -4.2233435
O    1.6921194  -0.0695732   0.4721270
H    0.9808940  -0.0771186  -0.1681486
H    1.4465680  -0.7385311   1.1109157
O    1.5578389   2.7408234  -2.7206767
H    2.3194362   2.8253468  -2.1473735
H    1.1288172   3.5951397  -2.6766839
O    2.8220031  -0.7150922  -3.1832877
H    2.9629641  -0.1058276  -3.9077032
H    1.8794843  -0.6805246  -3.0210698
O    0.2167277   0.2083081  -2.0067838
H   -0.7075850   0.1430382  -2.2460268
H    0.4653874   1.0992931  -2.2520700
O    3.0489280   1.5720784  -5.0361547
H    2.4627161   2.0953804  -4.4899297
H    2.7753925   1.7636007  -5.9330097
O    4.1377391   2.5408279  -1.1993752
H    4.5904161   3.0620663  -0.5366193
H    4.7401631   2.5229207  -1.9427566
O    3.6734516   0.0845962  -0.9966980
H    2.9544546  -0.0471634  -0.3502707
H    3.4204970  -0.2436835  -1.8801187
H    3.9515233   1.0192682  -1.0320535
25
   Energy =    -526.0619401      kJ/mol
O    2.0598828   0.9083349  -0.8028972
H    2.9176715   0.6578657  -0.4603845
H    1.5948064   0.0793363  -0.9138774
O   -0.6342926   1.4382657   0.4677689
H    0.2862053   1.5250117   0.2207671
H   -0.6728391   1.7638756   1.3668482
O    1.1913306   1.3384624  -3.5532084
H    1.5916019   1.3019982  -2.6847014
H    1.6146417   2.0824884  -3.9810920
O   -0.1234960  -0.9255122  -1.3509327
H   -0.6138892  -0.5217230  -0.6351674
H   -0.4454129  -1.8261464  -1.3837791
O   -1.0442946  -3.6243844  -2.0211161
H   -1.8070133  -4.0529953  -1.6332965
H   -0.3664498  -4.2999249  -2.0258865
O   -2.4364844   1.3931113  -1.7268722
H   -1.9114043   1.5635493  -0.9451478
H   -3.1156445   2.0671590  -1.7109851
O   -1.5138157  -1.7457777  -4.1958111
H   -1.3471202  -2.4503959  -3.5700499
H   -1.5438413  -2.1829902  -5.0465726
O   -1.1689271   0.6520400  -3.7172049
H   -1.6721388   0.9359688  -2.9308538
H   -0.2301233   0.9093707  -3.6492786
H   -1.2634231  -0.3068591  -3.8713753
25
   Energy =    -525.7591150      kJ/mol
O   -0.1570187  -3.1987354  -3.3259864
H    0.2910097  -3.8102477  -3.9100878
H   -0.1926369  -2.3791388  -3.8187785
O   -4.4037117  -0.5616793  -0.8426405
H   -5.1260356  -1.1883952  -0.8790624
H   -4.8135487   0.2610955  -0.5763201
O   -2.9385882  -1.3411389  -3.3168154
H   -2.1829859  -0.8584690  -3.6513992
H   -3.2820538  -0.7908221  -2.6132288
O   -0.3987010  -0.5505724  -4.5402415
H   -0.4791768  -0.3727854  -5.4771335
H    0.2260457   0.1023600  -4.2252460
O   -1.9915399  -1.8817737  -0.0275666
H   -2.7960052  -1.3717012  -0.1198318
H   -1.8247122  -1.8977917   0.9146453
O   -6.3980468  -2.7518551  -1.0765992
H   -6.6162005  -3.2534843  -0.2913423
H   -7.2375566  -2.6172761  -1.5158749
O   -4.2129956  -3.8522489  -2.7853280
H   -4.9793303  -3.6659611  -2.2432217
H   -4.0403782  -3.0315597  -3.2463309
O   -1.9476466  -3.6975621  -1.7055505
H   -2.8288043  -3.7799424  -2.1165981
H   -1.2592019  -3.5230951  -2.3747222
H   -1.9444259  -3.0157247  -1.0075010
25
   Energy =    -525.6183295      kJ/mol
O    2.2844958   1.2370889  -5.9750350
H    2.9509363   1.4008417  -6.6420382
H    1.9169677   2.1003603  -5.7865227
O    3.3915981   0.5600311  -2.1841356
H    2.7517565   0.8413292  -1.5304343
H    4.0688255   0.1108113  -1.6787486
O   -0.0482542  -1.2437167  -3.7116698
H   -0.3309635  -0.3327675  -3.6335785
H   -0.6611362  -1.6321593  -4.3356403
O    1.1492663   1.3846294  -0.5501767
H    0.8691299   0.4772674  -0.4315640
H    0.9637930   1.8043941   0.2896141
O    0.6884376  -1.4216786  -0.8152792
H    0.3524977  -1.5992799  -1.6936034
H    0.4189396  -2.1802165  -0.2977444
O    0.2631601   1.5099218  -3.3201035
H    0.4816656   1.6850529  -2.4049884
H    0.4323235   2.3377366  -3.7695005
O    0.9743710   3.6997872  -5.1402679
H    0.2435822   4.0536662  -5.6467939
H    1.4639773   4.4710340  -4.8551096
O    2.3253152  -0.4400404  -4.1709257
H    2.7345059  -0.0964738  -3.3544022
H    1.4181968  -0.7594118  -4.0056271
H    2.3421902   0.2264181  -4.8834802
25
   Energy =    -525.5175833      kJ/mol
O   -4.4674179   1.1093246  -0.2903258
H   -5.0137702   0.4923820  -0.7768772
H   -4.7705491   1.0359290   0.6144259
O   -3.8839597  -3.0277520  -2.0475679
H   -3.8743040  -3.6699041  -2.7570738
H   -3.8211597  -3.5517658  -1.2492465
O   -2.4181751  -0.4560996  -5.1940665
H   -3.1465203   0.1611168  -5.1276698
H   -1.9028100  -0.1396793  -5.9357729
O   -4.7212541   1.2206734  -4.3369318
H   -5.4530788   1.4494637  -4.9095913
H   -5.0975109   0.6167805  -3.6969353
O   -1.8419603  -0.9269878  -2.4329696
H   -1.9124476  -0.8119384  -3.3804116
H   -2.4099012  -1.6724755  -2.2392105
O   -5.6477012  -0.6770249  -2.2366419
H   -5.1379388  -1.4863313  -2.2047574
H   -6.5590515  -0.9684630  -2.2555035
O   -2.5895685   2.8274613  -3.2615458
H   -2.6902275   3.7791310  -3.2681538
H   -3.3693421   2.5009132  -3.7100664
O   -2.2648771   1.2526171  -1.3838455
H   -2.0414277   0.3846204  -1.7696404
H   -2.3328738   1.9400073  -2.0730892
H   -3.0802439   1.2039868  -0.8499938
25
   Energy =    -525.4409957      kJ/mol
O    0.4188699  -2.5325035   0.8656421
H    1.0017657  -3.0274263   1.4410856
H    1.0064929  -2.0823078   0.2591157
O    1.9959360  -2.3338897   3.5322926
H    2.6889485  -1.8636912   3.0691530
H    2.4183997  -2.6630156   4.3254205
O    3.5376309  -0.6469091   1.7653165
H    3.3037001  -0.7947446   0.8491985
H    4.4662050  -0.4166327   1.7413521
O    0.4494555   1.4365300  -0.8171384
H    0.6503165   2.2737644  -1.2349239
H   -0.4785486   1.2931334  -1.0017918
O   -1.9235751  -1.6150157   2.1798364
H   -2.6334327  -2.1980923   2.4481181
H   -1.4098112  -2.1324092   1.5599962
O    1.1304405   1.0830573   2.0345879
H    2.0145814   0.7314137   1.9321524
H    0.8447505   1.2768639   1.1420233
O    2.2173906  -0.9101715  -0.8121842
H    2.5061545  -1.2068621  -1.6749943
H    1.6604055  -0.1532760  -0.9930931
O    0.0777098  -0.7230017   3.3683116
H    0.4184367   0.0261904   2.8440961
H   -0.7160816  -1.1125325   2.9555810
H    0.7683161  -1.3967783   3.5141668
25
   Energy =    -525.0953117      kJ/mol
O   -1.0790885  -1.6073187   3.7513633
H   -1.3343126  -2.4380696   3.3506578
H   -0.6032850  -1.8591149   4.5426034
O   -2.2601787  -1.9721221  -0.2281613
H   -1.8967430  -2.2727760  -1.0608515
H   -1.9240056  -2.5928019   0.4180550
O   -4.7991622  -2.6976036   1.2307746
H   -4.2127061  -2.3781468   0.5453055
H   -5.5226900  -3.1060963   0.7559140
O    0.3936724  -2.3646147   6.0780412
H    1.3351688  -2.2319409   6.1868229
H    0.0642352  -2.4852384   6.9684189
O   -2.3324499   0.6933212   0.8559079
H   -2.2001555  -0.1156872   0.3620912
H   -1.7395375   1.3233983   0.4468737
O   -4.8855485  -0.8113352   3.4048245
H   -5.0417578  -1.4191588   2.6823285
H   -5.7323716  -0.3901708   3.5509829
O   -2.1249218  -3.7809267   2.1550054
H   -1.9721966  -4.7166663   2.2850731
H   -3.0765641  -3.6995327   2.0949787
O   -2.6390368   0.1830390   3.2465143
H   -2.4648905   0.4680246   2.3296490
H   -3.5579393  -0.1276447   3.3527193
H   -1.9998044  -0.4957682   3.5342439
25
   Energy =    -525.0370878      kJ/mol
O    6.8694793  -1.1724547   1.4833309
H    6.2486077  -1.6546496   0.9375674
H    7.7192621  -1.3229322   1.0697164
O    1.8512272  -1.5273805   1.7650648
H    1.1420616  -2.1699691   1.7689761
H    1.4164460  -0.6917254   1.5962540
O    4.1413248   0.0723013  -2.0315931
H    4.9662774   0.2733647  -2.4730430
H    3.5157545  -0.0634367  -2.7429919
O    3.8140776   1.5512682   0.4685953
H    3.8765143   1.1369454  -0.3918054
H    2.8810415   1.5254282   0.6798471
O    4.3842945  -1.7964850   0.2584354
H    4.2496362  -1.3155476  -0.5579087
H    3.5232930  -1.8054039   0.6761054
O    3.6727660  -0.5757377   3.7858133
H    3.0329709  -1.0560678   3.2606500
H    3.9286772  -1.1905987   4.4730591
O    1.0150758   1.2628129   1.3441730
H    0.9234892   1.7300195   2.1743423
H    0.2784845   1.5680423   0.8149098
O    5.2387382   0.5414407   2.2285543
H    5.9187084  -0.0678167   1.8841249
H    4.7117707   0.9301182   1.5050761
H    4.6678136   0.1005523   2.8857059
25
   Energy =    -524.8564770      kJ/mol
O   -1.5395453  -3.1267517  -2.3296919
H   -0.9039540  -3.7486715  -2.6833736
H   -1.0783916  -2.6958571  -1.6103044
O   -0.3394793   0.6980394  -1.8871331
H    0.2722238   1.3665721  -2.1949231
H   -1.1819315   0.9528819  -2.2628734
O   -3.3456920   1.3804448   0.1312735
H   -3.3882481   1.4642272  -0.8211029
H   -4.0377077   1.9574913   0.4537370
O   -0.5531416  -1.4007740  -0.0640109
H    0.1937914  -1.4859715   0.5281746
H   -0.3296616  -0.6594552  -0.6264647
O   -4.4873285  -2.2900755  -0.5535234
H   -4.6932480  -3.2157844  -0.4250263
H   -4.3601170  -2.2017491  -1.4979105
O   -3.7548278  -1.6347411  -3.3103115
H   -4.1211756  -1.9684205  -4.1290292
H   -2.9543200  -2.1430551  -3.1812554
O   -3.1257375   1.1538241  -2.7204350
H   -3.3930323   0.2812818  -3.0086621
H   -3.4254022   1.7383365  -3.4164218
O   -2.8778399  -0.9561395   0.7268091
H   -3.1030428  -0.0207404   0.5640279
H   -3.4944941  -1.5548395   0.2647684
H   -1.9517140  -1.1451774   0.4844435
25
   Energy =    -524.8339108      kJ/mol
O    3.8818441  -1.0536774  -2.4036851
H    4.2374498  -1.2464820  -3.2709926
H    3.6435683  -1.9090884  -2.0468269
O    1.6414729   4.3765523  -3.2353280
H    2.5349643   4.6477648  -3.0256420
H    1.1956226   5.1877396  -3.4783176
O    3.5855456   4.8350731   0.8816068
H    3.8950025   4.8265242  -0.0239397
H    3.9348044   5.6479142   1.2465163
O    3.8734574   1.9619500   1.3987545
H    4.4152386   1.6699436   2.1315960
H    3.9254455   2.9170905   1.4279970
O    0.8589895   3.9093891   0.6269042
H    0.4951941   3.5519203   1.4366698
H    1.7040027   4.2767146   0.8855080
O    3.3903192   1.5291117  -1.3452700
H    3.5545861   0.6456089  -1.6743452
H    3.6323036   1.4891050  -0.4202325
O    4.2863424   4.2580851  -1.9401787
H    5.1462808   4.3921689  -2.3381472
H    4.2062682   3.3080671  -1.8570817
O    1.2162297   2.6857924  -1.4810820
H    1.0172018   3.1055254  -0.6229458
H    1.2914050   3.3502225  -2.1917627
H    2.0177850   2.1318875  -1.4273791
25
   Energy =    -524.6836922      kJ/mol
O    2.9740204  -0.8300529  -2.7703289
H    2.1528086  -1.2071420  -3.0853945
H    2.9786852   0.0605385  -3.1205809
O   -0.2637577  -0.2271020  -1.2697511
H   -0.1866775  -0.8936168  -1.9521499
H   -1.1422483   0.1342953  -1.3859296
O    0.8646830  -4.7006739  -1.7270738
H    0.4538536  -4.4640961  -0.8957488
H    0.4997879  -5.5596742  -1.9387842
O    1.3547864  -0.9236494   0.9114235
H    1.3711238  -0.2711439   1.6112956
H    0.7300846  -0.5766726   0.2748655
O    0.0163709  -3.6437164   0.7636577
H   -0.3391075  -3.9901526   1.5818682
H    0.4401791  -2.8232816   1.0149038
O    3.4232558  -3.9954098  -0.5267833
H    4.1575115  -4.5634915  -0.7591689
H    2.6681333  -4.3891739  -0.9633508
O    0.5046893  -2.2283721  -3.2569343
H    0.5776617  -3.0905114  -2.8479817
H    0.0941308  -2.3991189  -4.1043648
O    3.3499759  -1.5489921  -0.4518497
H    3.4431179  -2.5203000  -0.4602845
H    3.2415795  -1.1953865  -1.3548441
H    2.6180359  -1.2680670   0.1291240
25
   Energy =    -524.4965341      kJ/mol
O   -2.4898328   3.1047165   3.2360857
H   -2.2928164   2.5124021   2.5106897
H   -3.4457397   3.1220513   3.2784265
O   -1.1641833   1.5067093   1.1604671
H   -1.0671493   2.1959870   0.5037085
H   -1.3407103   0.7150044   0.6526354
O   -0.7257174   3.8697485  -0.3141712
H   -0.8203362   4.5329703   0.3692287
H   -0.9715784   4.3208784  -1.1215654
O   -0.3774084   2.0312841   4.9485913
H   -1.2453115   2.3573301   4.7113374
H   -0.5304755   1.4773744   5.7138401
O   -1.7127510  -0.8734899  -0.2790020
H   -1.1664452  -1.2965720  -0.9411219
H   -2.4653858  -1.4564322  -0.1811731
O    1.7480876   3.9622480   2.3549001
H    1.0194149   4.5768999   2.2706953
H    2.3457661   4.2006813   1.6465349
O   -0.8010980   5.3314132   2.2240922
H   -1.4181298   4.7524848   2.6712666
H   -1.0180917   6.2065536   2.5448635
O    0.7087073   1.7631458   2.7484334
H    1.1885532   2.5906901   2.5558095
H    0.3268677   1.7755226   3.6463371
H    0.0254385   1.5845638   2.0750556
25
   Energy =    -524.4300972      kJ/mol
O    0.3639202   4.5930282  -2.1456400
H   -0.1106123   4.0058238  -2.7337396
H    0.7704428   5.2362735  -2.7260073
O   -1.3809516   1.9654979   3.4455108
H   -0.6086962   1.9979647   4.0097970
H   -2.0760158   1.6274280   4.0098208
O   -0.2175031   1.0077713  -1.1379500
H    0.5130296   0.4150657  -1.3136580
H   -0.4333115   1.3818420  -1.9919693
O   -1.3604763   2.6321664  -3.3447491
H   -1.6057552   2.4012122  -4.2404888
H   -2.1924193   2.6860828  -2.8748394
O   -3.2491128   5.7022029  -1.0389056
H   -3.6930579   4.8722971  -1.2121698
H   -3.9339979   6.2718853  -0.6892693
O   -3.5968521   2.8296574  -1.3936131
H   -4.3376966   2.2240710  -1.3773120
H   -3.0797446   2.5964601  -0.6228537
O   -1.5351875   2.6612817   0.7008382
H   -0.9993742   2.0211071   0.2329367
H   -1.4634215   2.4072216   1.6207046
O   -1.0720532   4.9144934  -0.1716017
H   -1.9310855   5.2970812  -0.4321313
H   -1.1861597   4.0437089   0.2537214
H   -0.4627749   4.8605688  -0.9319028
25
   Energy =    -523.9029626      kJ/mol
O    1.3777988  -3.6632972  -1.9515021
H    2.3231367  -3.5502450  -1.8545145
H    1.2428077  -4.6091902  -1.8975093
O    0.3126630   0.3478375  -2.5569825
H   -0.2707637   1.1021844  -2.4768251
H    0.0106304  -0.2613101  -1.8835088
O    3.0563074  -1.8472917  -4.4829358
H    3.4660959  -2.4285239  -3.8425502
H    2.3338465  -2.3603704  -4.8443937
O    4.0557713  -0.1281767  -1.1160505
H    4.7354272   0.4928575  -0.8548311
H    3.4537994  -0.1513962  -0.3724498
O   -0.1772348  -1.6741851  -0.5761089
H   -0.9985532  -2.0274454  -0.2347959
H    0.2511059  -2.4223558  -0.9915799
O    2.0463615  -0.3738951   0.8001998
H    1.9004230  -0.2511033   1.7380033
H    1.2606419  -0.8253719   0.4925235
O    4.2147082  -2.9564175  -2.0496492
H    5.0132737  -3.4572414  -1.8843623
H    4.3665375  -2.1147432  -1.6202503
O    2.6733432   0.2099231  -3.1664858
H    3.2325589   0.1676757  -2.3679381
H    2.8003564  -0.5763551  -3.7302411
H    1.7333098   0.3320271  -2.9349399
25
   Energy =    -523.8162463      kJ/mol
O    0.6842056   0.2940934  -0.9550260
H   -0.1617815   0.7343421  -0.8754142
H    1.1837784   0.5960780  -0.1966833
O   -2.0084909   1.2719035  -1.1326575
H   -2.4439029   1.9766862  -0.6535448
H   -2.6184793   0.5361513  -1.0833198
O   -3.5839512  -1.1447420  -1.7484987
H   -4.5266605  -1.3067649  -1.7185154
H   -3.4124734  -0.8951636  -2.6563298
O   -6.3876681  -1.6753456  -1.5304236
H   -6.9393039  -1.4329489  -0.7869231
H   -6.9658498  -2.1779478  -2.1039638
O   -1.5884875  -2.8891113  -0.7074196
H   -2.3700059  -2.4352105  -1.0221483
H   -1.8707459  -3.7952837  -0.5848106
O   -2.2279165   0.3789581  -4.0127895
H   -2.0613579   0.9301745  -3.2484140
H   -2.5640952   0.9826654  -4.6748866
O   -0.2498238  -1.6901275  -4.1971679
H   -0.8617502  -0.9621612  -4.3042307
H    0.3031398  -1.6550680  -4.9774585
O    0.3898995  -1.9798267  -1.8418712
H   -0.3523585  -2.4273578  -1.3935916
H    0.2249092  -1.8925705  -2.7996552
H    0.5797854  -1.1137043  -1.4344883
25
   Energy =    -523.7800941      kJ/mol
O    6.2316215   2.4482219   0.7977759
H    5.8642085   3.3181386   0.6425213
H    7.1121311   2.6163152   1.1328858
O    3.7535084   3.4885787  -2.2465403
H    4.1277223   4.0381205  -1.5581951
H    4.2294590   3.7388054  -3.0381898
O    0.6767584   1.0184444  -0.8661479
H    0.7512650   0.7450963   0.0479532
H   -0.0118933   0.4608209  -1.2276256
O    4.3921166   0.3859284   0.3905179
H    4.8682664  -0.4374820   0.2850285
H    5.0708064   1.0319388   0.5852023
O    1.8006855   0.6906004   1.7730841
H    1.6485921   0.3705048   2.6620485
H    2.6963551   0.4206729   1.5711773
O    2.3138883   3.3864174   0.6853425
H    1.4724715   3.7414241   0.3992668
H    2.0846982   2.6169216   1.2061105
O    4.7024946   4.8576863   0.1494139
H    4.7630993   5.7636930   0.4516229
H    3.8839825   4.5340262   0.5250911
O    3.0627298   1.2316312  -1.5551759
H    2.1157886   1.1815295  -1.3250067
H    3.3157481   2.1359796  -1.8203577
H    3.6226955   0.9064949  -0.8251688
25
   Energy =    -523.5412503      kJ/mol
O   -3.1499133   0.6741564  -1.7815728
H   -3.0949231   1.5215525  -1.3402711
H   -2.9000968   0.8587388  -2.6867646
O   -2.1430178  -0.8977306   0.4937656
H   -2.2361039  -0.3909687  -0.3126950
H   -1.2043459  -1.0718326   0.5603593
O   -6.0929869   0.7579728   0.8033628
H   -5.4020113   0.8843745   1.4533063
H   -6.9048147   0.7781483   1.3097024
O   -4.3275744  -2.6644688  -0.3595943
H   -4.6306365  -3.4348174   0.1205802
H   -3.5206383  -2.4067076   0.0856748
O   -2.4021890   1.1337478  -4.4775039
H   -2.7225793   1.8010865  -5.0840189
H   -1.8065564   0.5991981  -5.0022226
O   -3.0662364   2.8462365  -0.0125109
H   -3.2372602   2.4674584   0.8495386
H   -3.0417154   3.7904872   0.1412439
O   -3.6177457   0.9944043   2.2434320
H   -3.3411454   1.0186800   3.1592672
H   -3.0637605   0.3243284   1.8434945
O   -5.2135979  -0.4879183  -1.1178375
H   -4.9495300  -1.3868039  -0.8449669
H   -5.6433717  -0.0070274  -0.3855643
H   -4.4546586   0.0120296  -1.4731526
25
   Energy =    -523.4121786      kJ/mol
O    2.0865595   1.8619143   0.4656604
H    1.9397119   2.7308126   0.8388933
H    1.2272198   1.5914563   0.1427997
O   -0.3834694   1.2507280  -1.0338425
H   -1.0785554   0.5998132  -0.9388865
H    0.1212792   0.9536092  -1.7906784
O    3.9545712   4.3169011  -1.0715890
H    4.6562830   4.8682882  -1.4171670
H    4.3446818   3.4454628  -1.0063181
O    1.7941649   4.7330129   1.0936715
H    1.8275028   5.2469314   1.9002864
H    2.6135624   4.9390537   0.6442426
O   -0.1397391   4.1834687  -1.0554811
H    0.2162985   4.4477855  -0.2074097
H   -0.4961938   3.3084292  -0.9035033
O    2.0519701   1.2744257  -2.9303994
H    2.2014165   0.9426777  -3.8155324
H    2.8586233   1.0690865  -2.4581731
O    4.3592124   1.4108584  -1.1222498
H    3.6852936   1.4171822  -0.4428054
H    5.0203618   0.7994835  -0.7982845
O    1.9030247   3.7211662  -2.3896783
H    2.7085918   3.9959755  -1.9124707
H    1.9500056   2.7829097  -2.6535973
H    1.1007663   3.9019553  -1.8644333
25
   Energy =    -523.2040356      kJ/mol
O   -1.9769723  -1.2542965  -1.9434197
H   -2.1037221  -0.6444594  -2.6699763
H   -2.8486834  -1.6119563  -1.7759368
O    1.7721141  -0.3149714  -2.6693531
H    1.7138208   0.3493164  -1.9829314
H    1.6232395   0.1670767  -3.4825673
O   -1.5475336   0.3349438  -4.2487169
H   -2.1889297   0.8081203  -4.7784019
H   -0.7236556   0.4332779  -4.7255888
O    1.1694909   0.5696436  -5.3255063
H    1.5328487  -0.1737435  -5.8063369
H    1.4400224   1.3366045  -5.8299217
O   -0.1274378  -2.9866346  -5.0459558
H    0.6197246  -2.7715343  -5.6039266
H   -0.3947373  -3.8606001  -5.3298336
O    2.2349174  -1.9390550  -6.3513655
H    2.7542613  -2.1864258  -7.1161797
H    2.7645199  -2.2137176  -5.6030789
O    3.2403781  -2.6161599  -3.7480859
H    4.0031454  -3.0431196  -3.3585442
H    3.1038876  -1.8346311  -3.2128902
O    0.1548075  -2.2327958  -2.7199051
H   -0.7182423  -1.9357474  -2.4009506
H    0.0954458  -2.6057349  -3.6196707
H    0.8116908  -1.5124643  -2.6773316
25
   Energy =    -523.0418852      kJ/mol
O   -0.1284827  -3.3147013  -1.9833615
H    0.7038480  -3.0571605  -2.3792776
H   -0.1743860  -2.8093654  -1.1719555
O   -0.7531704  -1.8807661   0.4137857
H   -0.1094682  -1.7202351   1.1035164
H   -1.4521894  -2.3697587   0.8475023
O   -2.9872658  -0.2445943  -0.6011238
H   -3.0120250   0.6792464  -0.3526151
H   -2.1252887  -0.5465740  -0.3153704
O   -3.2662182  -1.3305674  -3.2602376
H   -3.2748893  -0.8397181  -2.4387493
H   -4.0377677  -1.0195610  -3.7333524
O    1.2563553  -1.3618519   2.3842790
H    1.7295744  -1.9842504   2.9361259
H    1.6624489  -0.5163357   2.5741251
O   -3.6187787  -2.7604632   0.9523311
H   -4.1747488  -2.7203317   1.7302372
H   -3.7251114  -1.9046702   0.5374059
O   -3.7400800  -4.6474814  -1.2241568
H   -3.7707084  -4.1447615  -0.4104087
H   -3.8122508  -5.5599931  -0.9449346
O   -2.3613791  -3.5939783  -2.9597119
H   -1.4394211  -3.5003577  -2.6540744
H   -2.8994373  -4.0921768  -2.3159128
H   -2.7593117  -2.7251955  -3.1573266
25
   Energy =    -522.9507078      kJ/mol
O   -4.1837630   3.3183397  -0.8866289
H   -5.0546893   3.0778787  -0.5711656
H   -4.2055658   4.2732585  -0.9458393
O   -5.9923609  -0.4322635   0.9102034
H   -5.5618380  -0.7439179   0.1143562
H   -6.5994136  -1.1339332   1.1447198
O   -1.2157158   0.7740368  -1.0489756
H   -1.7120828   0.8456638  -1.8640466
H   -0.2993054   0.8047416  -1.3230201
O   -4.4310046  -0.9964926  -1.3970515
H   -4.3011344  -1.8093087  -1.8852267
H   -4.1372887  -0.3087768  -1.9942359
O   -3.3609057   1.3047523  -2.9149636
H   -3.7299810   2.0633462  -2.4631119
H   -3.5193511   1.4779934  -3.8427210
O   -6.5915221   2.3091476   0.0792661
H   -6.5437156   1.4024492   0.3816958
H   -7.4703332   2.5976369   0.3248595
O   -3.7024019   0.7829100   2.1512375
H   -3.3717303   0.2815557   2.8963224
H   -4.4638258   0.2884110   1.8486561
O   -2.4967372   2.1603989   0.5389196
H   -1.9299017   1.6353183  -0.0570449
H   -3.1525041   2.6805845   0.0373598
H   -2.9285264   1.5950307   1.2068286
25
   Energy =    -522.6944486      kJ/mol
O   -0.0260358  -2.0482375  -0.2691069
H    0.0161072  -2.4793496   0.5842498
H    0.4180620  -2.6516026  -0.8645723
O   -2.1039211  -2.0015142  -2.3563553
H   -1.6350723  -1.9474054  -1.5238264
H   -2.9831656  -2.2943915  -2.1176018
O    2.1631612  -1.3849993  -3.8353437
H    2.7730637  -1.6226239  -4.5334874
H    1.6897579  -2.1946090  -3.6448898
O    0.0703103  -3.2190915   2.3403530
H   -0.6637841  -3.3613943   2.9376022
H    0.8412008  -3.4872028   2.8400484
O    0.4576136  -3.5029027  -2.9163628
H   -0.4512540  -3.2102461  -2.9808838
H    0.4258332  -4.4336896  -3.1365378
O    1.1054850   0.5528626  -0.6835137
H    0.7273464  -0.2717731  -0.3788198
H    0.8912387   1.1831972   0.0039657
O   -1.3547356   0.4212234  -3.7269362
H   -1.7561037  -0.3661683  -3.3598268
H   -1.8735336   0.6127611  -4.5079696
O    1.0126553   0.6591291  -3.1323001
H    1.0664182   0.7106318  -2.1593445
H    1.5222739  -0.0987733  -3.4758966
H    0.0854851   0.6293885  -3.4350482
25
   Energy =    -522.5908881      kJ/mol
O    0.7032603  -1.2767703  -3.6718325
H   -0.1630040  -1.0567541  -3.3297355
H    0.5582827  -1.4414519  -4.6033435
O    2.1967133  -0.1604158  -1.0134135
H    2.6982674   0.2532018  -1.7157063
H    2.8595305  -0.5434501  -0.4391233
O    0.5799650  -2.6075808   0.3390182
H    0.1712347  -1.7444854   0.4011241
H   -0.0939723  -3.2144103   0.6446613
O    3.9411216  -2.9258334  -1.8110327
H    4.0883178  -2.7656455  -0.8790861
H    4.5761104  -3.6039457  -2.0408242
O    3.5080639  -2.0332324   0.8767339
H    3.9220868  -2.0096446   1.7392186
H    2.6142800  -2.3293189   1.0480067
O   -1.6379592  -0.9635899  -2.1129807
H   -1.3894662  -0.4666110  -1.3338052
H   -2.5572062  -0.7397136  -2.2569101
O   -0.3521795   0.1329283   0.2585433
H    0.4995118   0.3194894  -0.1360047
H   -0.5229378   0.8841285   0.8263382
O    1.4642596  -2.9455797  -1.9969060
H    2.4386422  -2.9581445  -1.9458547
H    1.0656033  -2.7758986  -1.1225679
H    1.1522708  -2.3011342  -2.6598831
25
   Energy =    -522.5344510      kJ/mol
O    0.2106667   2.1337515   1.9306961
H   -0.0798127   1.3202155   2.3425603
H   -0.5975728   2.5608443   1.6475144
O    0.9083703   6.1485660  -1.4314014
H    0.8944971   6.9954056  -1.8769589
H    0.3333386   5.5921526  -1.9563718
O   -0.9415167   3.9741082  -2.1951751
H   -0.2093535   3.4343691  -1.8977358
H   -1.2349471   3.5551772  -3.0040303
O    2.0213273   4.3512388   2.1799081
H    1.5826713   3.5231301   2.3739907
H    2.4389272   4.6001376   3.0042326
O   -4.3436699   4.4797615   1.4558013
H   -5.0969356   3.8901235   1.4835328
H   -4.6777414   5.3112425   1.7917878
O   -1.6744409   3.9890762   0.6380590
H   -1.6957447   3.9044351  -0.3149538
H   -2.5801179   4.1789884   0.8820544
O    1.2219627   2.8997289  -0.7334506
H    1.0517336   2.4601398   0.0993968
H    2.1625957   2.7923486  -0.8732012
O    0.2606397   5.5352230   0.8825297
H   -0.5261600   4.9614075   0.8203396
H    0.9755044   5.1032184   1.3870354
H    0.5679285   5.8125246  -0.0011349
25
   Energy =    -522.2809903      kJ/mol
O    0.6633002  -1.6387001  -3.4041250
H   -0.0847805  -1.2242421  -3.8336026
H    1.3791416  -1.5519126  -4.0333231
O   -3.5403780  -3.0173133  -4.4125589
H   -2.9175342  -3.7312267  -4.2774873
H   -4.0709391  -3.2998794  -5.1572149
O   -1.8652338  -0.5539750  -4.4375828
H   -2.4250613  -1.3087132  -4.6187307
H   -1.9723853   0.0126437  -5.2013322
O   -2.7832162  -0.0010851  -1.6765684
H   -3.5623950  -0.5529103  -1.7415341
H   -2.4087953  -0.0105392  -2.5572334
O    0.6329817  -1.8789071  -0.5839356
H    1.4909016  -1.6980771  -0.2003666
H    0.7697760  -1.7948329  -1.5273709
O   -4.7297228  -2.2361771  -1.8082332
H   -4.4793097  -2.5763806  -2.6669567
H   -5.6841713  -2.1758385  -1.8434284
O   -3.0428227  -3.1053037   0.3941838
H   -3.7513178  -2.9713787  -0.2350618
H   -3.4705203  -3.4924008   1.1577817
O   -1.5690628  -1.1264270   0.1677732
H   -0.6592123  -1.3816095  -0.0756189
H   -1.9906318  -0.6007198  -0.5379867
H   -2.1069368  -1.9075532   0.3973795
